ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-20907 | mp-20907 | La2InRh2 | # generated using pymatgen
data_La2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72113500
_cell_length_b 7.72113500
_cell_length_c 3.99844700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2InRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72113500
_cell_length_b 7.72113500
_cell_length_c 3.99844700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9992235,
1.3251011887,
2.5354663113000004
],
[
1.9992234999999998,
5.1856686887,
1.3251011887000004
],
[
1.9992234999999996,
6.3960338113000015,
5.185668688700001
],
[
1.9992234999999998,
2.5354663113,
6.3960338113000015
],
[
0,
0,
0
... | [
[
3.998447,
0,
2.4483426600551687e-16
],
[
-4.727831631767299e-16,
7.721135,
4.727831631767299e-16
],
[
0,
0,
7.721135
]
] | [
57,
57,
57,
57,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.725749 | 0 | 0.002952 | 127 | 127 | [
"In",
"La",
"Rh"
] |
mp-23309 | mp-23309 | ScCl3 | # generated using pymatgen
data_ScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45305550
_cell_length_b 7.45305550
_cell_length_c 7.45305576
_cell_angle_alpha 51.64808660
_cell_angle_beta 51.64808660
_cell_angle_gamma 51.64808562
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49323411
_cell_length_b 6.49323411
_cell_length_c 19.32475276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.699131672683412,
1.8030389251236478,
9.328663671991778
],
[
5.3836496766871615,
3.5963158168737634,
3.7814133040671627
],
[
5.11564150557531,
2.3969571480338785,
9.042042413982172
],
[
2.009337713382964,
3.8079705227600624,
7.994930615400271
],
[
... | [
[
5.84479413011837,
0,
2.828510608029471
],
[
2.237987219252204,
5.399354741997412,
2.828510608029471
],
[
0,
0,
7.45305576
]
] | [
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.578582 | 3.8786 | 0 | 148 | 148 | [
"Sc",
"Cl"
] |
mp-972649 | mp-972649 | SmHoRu2 | # generated using pymatgen
data_SmHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85056160
_cell_length_b 4.85056160
_cell_length_c 4.85056160
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85973000
_cell_length_b 6.85973000
_cell_length_c 6.85973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.8004730454808606,
1.9802334809896591,
4.850561599999999
],
[
4.200709568221291,
2.9703502214844892,
7.275842399999999
],
[
1.4002365227404305,
0.9901167404948298,
2.425280799999999
]
] | [
[
4.200709568221292,
0,
2.4252808000000003
],
[
1.4002365227404296,
3.960466961979319,
2.4252808
],
[
0,
0,
4.850561599999999
]
] | [
62,
67,
44,
44
] | [
1,
1,
1
] | -0.254211 | 0 | 0.066389 | 225 | 225 | [
"Ho",
"Ru",
"Sm"
] |
mp-12986 | mp-12986 | PrB2Pt2C | # generated using pymatgen
data_PrB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05826140
_cell_length_b 6.05826140
_cell_length_c 6.05826140
_cell_angle_alpha 142.70394922
_cell_angle_beta 142.70394922
_cell_angle_gamma 53.76983055
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87430200
_cell_length_b 3.87430200
_cell_length_c 10.80692800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.073186508804806,
2.3244174110188784,
0.08504898353258895
],
[
1.1796514410165724,
1.3226028323005041,
3.4955682548427216
],
[
2.648661464401844,
0.9117550608298456,
1.790308619163991
],
[
0.6041764854195347,
2.735265182489537,
... | [
[
3.670903953892998,
0,
-1.2388220808596735
],
[
-0.4180660040716197,
3.6470202433193823,
-1.2388220807650157
],
[
0,
0,
6.0582614
]
] | [
59,
5,
5,
78,
78,
6
] | [
1,
1,
1
] | -0.607332 | 0 | 0.029835 | 139 | 139 | [
"B",
"C",
"Pr",
"Pt"
] |
mp-976322 | mp-976322 | Li3Pt | # generated using pymatgen
data_Li3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57913988
_cell_length_b 4.57913988
_cell_length_c 4.57913988
_cell_angle_alpha 129.19664734
_cell_angle_beta 129.19664734
_cell_angle_gamma 74.69436505
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92855000
_cell_length_b 3.92855000
_cell_length_c 7.28059599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.461498727609924,
0.8643355484223937,
0.6043729949648549
],
[
0.28699906713317697,
2.5930066452671814,
0.6043729951556807
],
[
1.3742488973715508,
1.7286710968447874,
-1.685196944939732
],
[
0,
0,
0
]
] | [
[
3.548748557848298,
0,
-1.685196945130558
],
[
-0.8002507631051967,
3.457342193689575,
-1.6851969447489061
],
[
0,
0,
4.57913988
]
] | [
3,
3,
3,
78
] | [
1,
1,
1
] | -0.413681 | 0 | 0.004037 | 139 | 139 | [
"Li",
"Pt"
] |
mp-1070264 | mp-1070264 | La2Ni2I | # generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
7.040841872494999
],
[
0,
0,
1.8770911275050002
],
[
2.081287001072188,
1.2016316672395524,
8.710688825997564e-16
],
[
6.799842162880559e-17,
2.4032633344791052,
5.629765190251537e-16
],
[
6.799842162880559e-17,
2.4032633344791052,
... | [
[
4.162574002144376,
0,
1.1791612461743593e-15
],
[
-2.081287001072188,
3.6048950017186576,
2.5488415545055076e-16
],
[
0,
0,
8.917933
]
] | [
57,
57,
28,
28,
53
] | [
1,
1,
1
] | -0.806966 | 0 | 0 | 187 | 187 | [
"I",
"La",
"Ni"
] |
mvc-13940 | mvc-13940 | MgMoF6 | # generated using pymatgen
data_MgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61845607
_cell_length_b 5.61845607
_cell_length_c 5.61845595
_cell_angle_alpha 57.42050802
_cell_angle_beta 57.42050802
_cell_angle_gamma 57.42051815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39799353
_cell_length_b 5.39799353
_cell_length_c 14.02456544
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1957035256423487,
2.2174547981175112,
5.402318326760037
],
[
0,
0,
0
],
[
5.0657883033991915,
2.938149782053683,
5.315778114580614
],
[
2.5526526044436952,
3.717008605344478,
4.235299599170649
],
[
2.8475175917479625,
3.344680205102163,
... | [
[
4.734364963488344,
0,
2.5930903517600363
],
[
1.6570420877963536,
4.434909596235022,
2.5930903517600363
],
[
0,
0,
5.61845595
]
] | [
12,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.179793 | 2.4449 | 0 | 148 | 148 | [
"F",
"Mg",
"Mo"
] |
mp-1207785 | mp-1207785 | Y3Ir | # generated using pymatgen
data_Y3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43188900
_cell_length_b 7.28632600
_cell_length_c 9.27204500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | # generated using pymatgen
data_Y3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43188900
_cell_length_b 7.28632600
_cell_length_c 9.27204500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | [
[
4.060940349264,
0.263641133658,
2.3180112500000005
],
[
2.3709486507359996,
7.022684866342,
6.954033750000001
],
[
0.8449958492639997,
3.379521866342,
6.954033750000001
],
[
5.586893150736,
3.9068041336579995,
2.3180112500000005
],
[
1.1076420365... | [
[
6.431889,
0,
3.938396138160535e-16
],
[
-4.461587906722069e-16,
7.286326,
4.461587906722069e-16
],
[
0,
0,
9.272045
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.568821 | 0 | 0 | 62 | 62 | [
"Ir",
"Y"
] |
mp-1095615 | mp-1095615 | CeAsS | # generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93946900
_cell_length_b 3.94304400
_cell_length_c 16.98916300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93946900
_cell_length_b 3.94304400
_cell_length_c 16.98916300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9115340345649999,
0.985761,
14.522013738303002
],
[
1.058200465435,
0.985761,
6.027432238303001
],
[
3.027934965435,
2.957283,
2.4671492616970006
],
[
2.8812685345649998,
2.957283,
10.961730761697002
],
[
0.9105334094389997,
2.957283,
8... | [
[
3.939469,
0,
2.412229050595112e-16
],
[
-2.414418106748588e-16,
3.943044,
2.414418106748588e-16
],
[
0,
0,
16.989163
]
] | [
58,
58,
58,
58,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.721714 | 0 | 0.033729 | 62 | 62 | [
"As",
"Ce",
"S"
] |
mp-9923 | mp-9923 | VP2 | # generated using pymatgen
data_VP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50421185
_cell_length_b 4.50421185
_cell_length_c 7.17335127
_cell_angle_alpha 62.77034468
_cell_angle_beta 62.77034468
_cell_angle_gamma 40.34827511
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2... | # generated using pymatgen
data_VP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45574600
_cell_length_b 3.10677600
_cell_length_c 7.17335127
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.17408377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP... | [
[
1.0076574980911421,
1.6181100572625118,
2.4038729900337867
],
[
3.3999886448248766,
2.581250108786521,
5.681144383152241
],
[
2.9416755195071853,
1.070547086491046,
1.047240661587407
],
[
1.4659706234088334,
3.1288130795579865,
7.03777671159862
],
[
... | [
[
3.016595783882985,
0,
0.7431063148042371
],
[
1.3910503590330339,
4.199360166049033,
0.8475125274089695
],
[
0,
0,
6.494398530972821
]
] | [
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.611338 | 0 | 0 | 12 | 12 | [
"V",
"P"
] |
mp-16179 | mp-16179 | SrCu2GeSe4 | # generated using pymatgen
data_SrCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35397519
_cell_length_b 6.35397519
_cell_length_c 10.89029700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.21154186
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61987200
_cell_length_b 10.84754800
_cell_length_c 10.89029700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.04334009368013744,
0.07101855542652466,
5.4451485
],
[
0.04334009368013744,
0.07101855542652466,
9.779632575441403e-18
],
[
-0.6194780742005123,
3.5686315534834017,
4.031348362866001
],
[
3.4569438000332147,
1.0809365440877887,
6.858948637134
],
[
... | [
[
6.35397519,
0,
3.8906876891475977e-16
],
[
-2.905527252369714,
5.6507443846693715,
3.8906876891475977e-16
],
[
0,
0,
10.890297
]
] | [
38,
38,
29,
29,
29,
29,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.928889 | 0.592 | 0.006508 | 40 | 40 | [
"Cu",
"Ge",
"Se",
"Sr"
] |
mp-1206784 | mp-1206784 | Tb2CdNi2 | # generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34118000
_cell_length_b 7.34118000
_cell_length_c 3.68989200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34118000
_cell_length_b 7.34118000
_cell_length_c 3.68989200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8449459999999998,
4.98703976232,
1.3164497623200002
],
[
1.8449459999999998,
2.35414023768,
6.024730237679999
],
[
1.844946,
1.3164497623199998,
2.35414023768
],
[
1.8449459999999995,
6.024730237679998,
4.98703976232
],
[
0,
0,
0
],
... | [
[
3.689892,
0,
2.2594072134997126e-16
],
[
-4.495176294482283e-16,
7.34118,
4.495176294482283e-16
],
[
0,
0,
7.34118
]
] | [
65,
65,
65,
65,
48,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.427282 | 0 | 0.001935 | 127 | 127 | [
"Cd",
"Ni",
"Tb"
] |
mp-612520 | mp-612520 | UI4 | # generated using pymatgen
data_UI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60904520
_cell_length_b 9.60904520
_cell_length_c 8.17908172
_cell_angle_alpha 87.20068934
_cell_angle_beta 87.20068934
_cell_angle_gamma 117.68682333
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI... | # generated using pymatgen
data_UI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94303200
_cell_length_b 16.44600600
_cell_length_c 8.17908172
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.41647533
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI... | [
[
1.409478317113921,
7.799404512389232,
-3.433610742808217
],
[
6.071690723663224,
0.6815369357107639,
8.178476449922583
],
[
5.673982339844461,
3.4438219700641737,
7.431692043600961
],
[
1.1858519434245554,
8.416265788616787,
-0.6201518520512999
],
[
... | [
[
8.169321826203868,
0,
-0.39944797201542465
],
[
-0.6881527854267221,
8.480941448099998,
-4.464731520870212
],
[
0,
0,
9.609045200000002
]
] | [
92,
92,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.099865 | 0.167 | 0.050144 | 15 | 15 | [
"I",
"U"
] |
mp-22487 | mp-22487 | EuScO3 | # generated using pymatgen
data_EuScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60066800
_cell_length_b 5.81582500
_cell_length_c 8.02309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60066800
_cell_length_b 5.81582500
_cell_length_c 8.02309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.51954232402,
0.322912051475,
6.01732125
],
[
2.71920832402,
2.585000448525,
2.0057737500000004
],
[
2.8814596759799995,
3.230824551475,
6.01732125
],
[
0.08112567597999966,
5.492912948525,
2.0057737500000004
],
[
-1.7805828676627889e-16,
2.... | [
[
5.600668,
0,
3.429420069643504e-16
],
[
-3.5611657353255777e-16,
5.815825,
3.5611657353255777e-16
],
[
0,
0,
8.023095
]
] | [
63,
63,
63,
63,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.525159 | 0 | 0.044403 | 62 | 62 | [
"Eu",
"O",
"Sc"
] |
mvc-11012 | mvc-11012 | La2MgTiO6 | # generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57473913
_cell_length_b 5.57473913
_cell_length_c 5.57473909
_cell_angle_alpha 60.70339756
_cell_angle_beta 60.70339756
_cell_angle_gamma 60.70340327
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63390376
_cell_length_b 5.63390376
_cell_length_c 13.58222494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6122237454127313,
1.1461451466627786,
2.7532843544398347
],
[
4.846850737623459,
3.4456721440384808,
8.277237165234512
],
[
3.229537241518095,
2.2959086453506297,
5.515260759837172
],
[
0,
0,
0
],
[
3.7045730622789406,
1.1052550136890846,
... | [
[
4.861720465798845,
0,
2.727891214837173
],
[
1.5973540172373453,
4.591817290701259,
2.727891214837173
],
[
0,
0,
5.57473909
]
] | [
57,
57,
12,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.674286 | 0 | 0.019931 | 148 | 148 | [
"La",
"Mg",
"Ti",
"O"
] |
mp-1187 | mp-1187 | ThIr2 | # generated using pymatgen
data_ThIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45579126
_cell_length_b 5.45579126
_cell_length_c 5.45579126
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71565399
_cell_length_b 7.71565399
_cell_length_c 7.71565399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.724853828905111,
3.3409761825340274,
8.18368689
],
[
0,
0,
0
],
[
4.72485382890511,
1.6704880912670144,
5.455791260000001
],
[
2.3624269144525547,
1.6704880912670144,
6.819739075
],
[
2.3624269144525547,
1.6704880912670144,
4.091843445
... | [
[
4.724853828905111,
0,
2.7278956300000003
],
[
1.574951276301704,
4.45463491004537,
2.7278956300000003
],
[
0,
0,
5.45579126
]
] | [
90,
90,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.833276 | 0 | 0 | 227 | 227 | [
"Th",
"Ir"
] |
mp-1095192 | mp-1095192 | TbSb2Pd | # generated using pymatgen
data_TbSb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49493600
_cell_length_b 4.49493600
_cell_length_c 9.48304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49493600
_cell_length_b 4.49493600
_cell_length_c 9.48304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.376177246193052e-16,
2.247468,
7.06716917872
],
[
2.247468,
0,
2.4158708212800004
],
[
2.247468,
2.247468,
2.752354492386104e-16
],
[
0,
0,
0
],
[
-1.376177246193052e-16,
2.247468,
3.2109763100800004
],
[
2.247468,
0,
6... | [
[
4.494936,
0,
2.752354492386104e-16
],
[
-2.752354492386104e-16,
4.494936,
2.752354492386104e-16
],
[
0,
0,
9.48304
]
] | [
65,
65,
51,
51,
51,
51,
46,
46
] | [
1,
1,
1
] | -0.898827 | 0 | 0 | 129 | 129 | [
"Pd",
"Sb",
"Tb"
] |
mp-1226545 | mp-1226545 | CeSiGePd2 | # generated using pymatgen
data_CeSiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90208469
_cell_length_b 5.90208469
_cell_length_c 5.90208469
_cell_angle_alpha 137.75468432
_cell_angle_beta 137.75468432
_cell_angle_gamma 61.27891930
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeSiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25381800
_cell_length_b 4.25381800
_cell_length_c 10.15620400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3723534740533307,
3.919558098006498,
2.8272937663218904
],
[
1.2693696490949085,
1.4753400335266673,
3.2857789532363646
],
[
2.0705052190493167,
2.4064694169010843,
-0.5425564578816763
],
[
2.8476462711748622,
1.0037781681751712,
1.4690827156305142
]... | [
[
3.9680086455522265,
0,
-1.532930185691893
],
[
-0.5922051002756227,
3.9235679844866422,
-1.5329301861799105
],
[
0,
0,
5.90208469
]
] | [
58,
14,
32,
46,
46
] | [
1,
1,
1
] | -0.851111 | 0 | 0 | 107 | 107 | [
"Ce",
"Ge",
"Pd",
"Si"
] |
mp-1113046 | mp-1113046 | Cs2KInBr6 | # generated using pymatgen
data_Cs2KInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32443721
_cell_length_b 8.32443721
_cell_length_c 8.32443721
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2KInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77253200
_cell_length_b 11.77253200
_cell_length_c 11.77253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.403058032022818,
1.6992186300281342,
4.162218604999999
],
[
7.209174096068454,
5.097655890084405,
12.486655814999997
],
[
4.806116064045635,
3.3984372600562707,
8.32443721
],
[
0,
0,
0
],
[
3.510622672866071,
5.230541583827125,
6.080576... | [
[
7.209174096068455,
0,
4.162218604999999
],
[
2.403058032022817,
6.79687452011254,
4.162218604999999
],
[
0,
0,
8.32443721
]
] | [
55,
55,
19,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.750719 | 2.3646 | 0 | 225 | 225 | [
"Br",
"Cs",
"In",
"K"
] |
mp-1522764 | mp-1522764 | BaCaLaSbO6 | # generated using pymatgen
data_BaCaLaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00925679
_cell_length_b 6.07406669
_cell_length_c 8.58505669
_cell_angle_alpha 90.44743009
_cell_angle_beta 90.69125084
_cell_angle_gamma 90.15771961
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCaLaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00925679
_cell_length_b 6.07406669
_cell_length_c 8.58505669
_cell_angle_alpha 90.44743009
_cell_angle_beta 90.69125084
_cell_angle_gamma 90.15771961
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.983257721677107,
3.228196979401538,
6.421390383618685
],
[
3.0428554603544398,
2.8456598860660716,
2.1386014505897637
],
[
0.05697282795133435,
0.24234658523931438,
6.393124910631435
],
[
5.969140354080212,
5.831510280228295,
2.1668669235770146
],
... | [
[
6.0088194576752985,
0,
-0.07249753943302192
],
[
0.017293724356248416,
6.07385686546761,
0.047432683641471095
],
[
0,
0,
8.58505669
]
] | [
56,
56,
20,
20,
57,
57,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.00169 | 3.5067 | 0.06421 | 2 | 2 | [
"Ba",
"Ca",
"La",
"O",
"Sb"
] |
mp-1226815 | mp-1226815 | Ce4ZrO10 | # generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.68822488
_cell_length_b 15.68822488
_cell_length_c 15.68822429
_cell_angle_alpha 14.04142848
_cell_angle_beta 14.04142848
_cell_angle_gamma 14.04142808
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83508602
_cell_length_b 3.83508602
_cell_length_c 46.59356060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4241430893656855,
1.9969188504890394,
3.5721479517183377
],
[
1.140733437714923,
0.665261948961975,
6.4253825771455055
],
[
4.539898787187712,
2.6476140835361206,
10.200351664217083
],
[
2.256489135536949,
1.3159571820090559,
13.053586289644256
],
... | [
[
3.8063307365443633,
0,
0.4687549756812966
],
[
1.8743014883582718,
3.3128760324980955,
0.4687549756812966
],
[
0,
0,
15.68822429
]
] | [
58,
58,
58,
58,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.878651 | 2.0039 | 0.026843 | 166 | 166 | [
"Ce",
"O",
"Zr"
] |
mp-768586 | mp-768586 | Zn(NiO2)2 | # generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86934408
_cell_length_b 5.86934408
_cell_length_c 5.86934408
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zn(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30050600
_cell_length_b 8.30050600
_cell_length_c 8.30050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3886673845545374,
2.3961496868041947,
5.869344079999999
],
[
1.6943336922772676,
1.1980748434020962,
2.934672039999999
],
[
3.388667384554536,
4.193261951907342,
8.80401612
],
[
5.930167922970439,
4.193261951907342,
7.336680099999999
],
[
5.930... | [
[
5.083001076831805,
0,
2.9346720399999997
],
[
1.6943336922772674,
4.792299373608391,
2.9346720399999997
],
[
0,
0,
5.86934408
]
] | [
30,
30,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.225351 | 0 | 0.004927 | 227 | 227 | [
"Ni",
"O",
"Zn"
] |
mp-1078511 | mp-1078511 | CuAsPtS2 | # generated using pymatgen
data_CuAsPtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15793921
_cell_length_b 8.15793921
_cell_length_c 5.90373000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.95420597
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CuAsPtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81520600
_cell_length_b 15.86354600
_cell_length_c 5.90373000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.519716263143791,
1.3774759947900002,
6.476966702299556
],
[
0.18971907011976472,
4.32934099479,
0.7888478881225892
],
[
2.719980552468835,
3.7420202232,
3.1516825016975436
],
[
0.9894547807947205,
0.7901552232,
4.114132088724603
],
[
2.50732233... | [
[
3.709435333263555,
0,
-0.8921246195778546
],
[
9.493921930575448e-16,
5.90373,
3.614992023765102e-16
],
[
0,
0,
8.15793921
]
] | [
29,
29,
33,
33,
78,
78,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.576455 | 0 | 0 | 36 | 36 | [
"As",
"Cu",
"Pt",
"S"
] |
mp-865661 | mp-865661 | YbMgCd2 | # generated using pymatgen
data_YbMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14017981
_cell_length_b 5.14017981
_cell_length_c 5.14017981
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26931200
_cell_length_b 7.26931200
_cell_length_c 7.26931200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9676841969865806,
2.098469620109365,
5.140179810000001
],
[
4.45152629547987,
3.1477044301640467,
7.710269715000002
],
[
1.4838420984932903,
1.0492348100546836,
2.5700899050000015
]
] | [
[
4.451526295479869,
0,
2.5700899050000006
],
[
1.4838420984932899,
4.196939240218729,
2.5700899050000006
],
[
0,
0,
5.14017981
]
] | [
70,
12,
48,
48
] | [
1,
1,
1
] | -0.293103 | 0 | 0 | 225 | 225 | [
"Yb",
"Mg",
"Cd"
] |
mp-1178514 | mp-1178514 | BaO | # generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36115610
_cell_length_b 4.36115610
_cell_length_c 6.60557600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000150
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36115610
_cell_length_b 4.36115610
_cell_length_c 6.60557600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
2.180578000560861,
1.2589573336710556,
0.06626053285600099
],
[
9.68876016473917e-16,
2.5179146673421116,
3.369048532856001
],
[
2.180578000560861,
1.2589573336710556,
4.062224467144
],
[
9.68876016473917e-16,
2.5179146673421116,
0.7594364671440005
]
] | [
[
4.361156001121721,
0,
1.2354149481533013e-15
],
[
-2.18057800056086,
3.7768720010131673,
2.670437929223477e-16
],
[
0,
0,
6.605576
]
] | [
56,
56,
8,
8
] | [
1,
1,
1
] | -2.806108 | 2.1718 | 0.017537 | 186 | 186 | [
"Ba",
"O"
] |
mp-569813 | mp-569813 | In5AgTe8 | # generated using pymatgen
data_In5AgTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32622600
_cell_length_b 6.32622600
_cell_length_c 12.84604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_In5AgTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32622600
_cell_length_b 6.32622600
_cell_length_c 12.84604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.936848105395691e-16,
3.163113,
3.2717964657200005
],
[
-1.936848105395691e-16,
3.163113,
9.57424353428
],
[
3.163113,
0,
9.57424353428
],
[
3.163113,
3.163113,
3.873696210791382e-16
],
[
3.163113,
0,
3.2717964657200005
],
[
0,
... | [
[
6.326226,
0,
3.873696210791382e-16
],
[
-3.873696210791382e-16,
6.326226,
3.873696210791382e-16
],
[
0,
0,
12.84604
]
] | [
49,
49,
49,
49,
49,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.546479 | 0.2942 | 0.000935 | 111 | 111 | [
"Ag",
"In",
"Te"
] |
mp-978824 | mp-978824 | Sm2RuAu | # generated using pymatgen
data_Sm2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05387743
_cell_length_b 5.05387743
_cell_length_c 5.05387743
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14726200
_cell_length_b 7.14726200
_cell_length_c 7.14726200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.37678624199281,
3.0948552315171023,
7.580816145
],
[
1.4589287473309362,
1.0316184105056998,
2.526938715
],
[
0,
0,
0
],
[
2.9178574946618734,
2.0632368210114014,
5.05387743
]
] | [
[
4.376786241992811,
0,
2.5269387150000004
],
[
1.4589287473309358,
4.126473642022803,
2.526938715
],
[
0,
0,
5.053877429999999
]
] | [
62,
62,
44,
79
] | [
1,
1,
1
] | -0.484808 | 0 | 0.052612 | 225 | 225 | [
"Sm",
"Ru",
"Au"
] |
mp-1224606 | mp-1224606 | GdLuAl4 | # generated using pymatgen
data_GdLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53570706
_cell_length_b 5.53570706
_cell_length_c 5.53570706
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82867200
_cell_length_b 7.82867200
_cell_length_c 7.82867200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.794062941868868,
3.389914415630606,
8.30356059
],
[
0,
0,
0
],
[
3.1960451572878736,
3.9554244583319913,
5.535707059999999
],
[
2.396786973724399,
1.6947809322656906,
4.15135127770285
],
[
2.396786973724399,
1.6947809322656906,
6.920062... | [
[
4.794062941868868,
0,
2.7678535300000005
],
[
1.5980209806229557,
4.519885887507473,
2.76785353
],
[
0,
0,
5.535707059999999
]
] | [
64,
71,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.499362 | 0 | 0.00729 | 216 | 216 | [
"Al",
"Gd",
"Lu"
] |
mp-761524 | mp-761524 | MgCoO3 | # generated using pymatgen
data_MgCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35634343
_cell_length_b 5.35634343
_cell_length_c 5.35634435
_cell_angle_alpha 54.75089747
_cell_angle_beta 54.75089747
_cell_angle_gamma 54.75089366
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92590037
_cell_length_b 4.92590037
_cell_length_c 13.61691144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.821637958452811,
2.6037540520290077,
3.3322628554351508
],
[
2.1533310201290874,
1.4671050554696596,
6.554131535339121
],
[
5.016446530130855,
3.417799676896409,
6.381168312063291
],
[
0.9585224484510441,
0.6530594306022589,
3.5052260787109812
],
[... | [
[
4.374261051019478,
0,
2.2650250203871356
],
[
1.6007079275624205,
4.070859107498667,
2.2650250203871356
],
[
0,
0,
5.35634435
]
] | [
12,
12,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.837422 | 0 | 0.06609 | 148 | 148 | [
"Mg",
"Co",
"O"
] |
mp-983426 | mp-983426 | PmDyCu2 | # generated using pymatgen
data_PmDyCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96136665
_cell_length_b 4.96136665
_cell_length_c 4.96136665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmDyCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01643200
_cell_length_b 7.01643200
_cell_length_c 7.01643200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.8644463709259327,
2.0254694532269233,
4.96136665
],
[
1.432223185462966,
1.0127347266134608,
2.480683325
],
[
4.296669556388899,
3.0382041798403847,
7.4420499750000015
]
] | [
[
4.296669556388899,
0,
2.480683325000001
],
[
1.4322231854629661,
4.050938906453847,
2.4806833250000007
],
[
0,
0,
4.96136665
]
] | [
61,
66,
29,
29
] | [
1,
1,
1
] | -0.199352 | 0 | 0.002998 | 225 | 225 | [
"Cu",
"Dy",
"Pm"
] |
mp-849770 | mp-849770 | CoPO4 | # generated using pymatgen
data_CoPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08148163
_cell_length_b 5.08148163
_cell_length_c 8.76899806
_cell_angle_alpha 76.13824643
_cell_angle_beta 76.13824643
_cell_angle_gamma 63.35840381
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64870000
_cell_length_b 5.33721000
_cell_length_c 8.76899806
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.35136392
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.048729669853612,
1.3514320915652438,
3.4280272351389742
],
[
2.9091654224632926,
3.123353515439667,
7.812526265138974
],
[
3.4923761178580803,
0.3284602966239562,
6.401392824046409
],
[
1.7475732687073036,
3.041474113903232,
2.0168937940464113
],
[... | [
[
4.93349172878848,
0,
1.2174214216955042
],
[
2.0465090259185823,
4.489002277216857,
1.2174214216955042
],
[
0,
0,
8.76899806
]
] | [
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.095022 | 1.0727 | 0 | 9 | 9 | [
"Co",
"O",
"P"
] |
mp-1210126 | mp-1210126 | NaSm(CO3)2 | # generated using pymatgen
data_NaSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14467700
_cell_length_b 6.36894500
_cell_length_c 7.08160900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14467700
_cell_length_b 6.36894500
_cell_length_c 7.08160900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.8810595043075725e-16,
3.072003300245,
0.1971590761690002
],
[
-2.0187945497901974e-16,
3.296941699755,
3.737963576169
],
[
2.5723385,
0.83197528535,
2.325480008247
],
[
2.5723384999999994,
5.53696971465,
5.866284508247
],
[
2.5723384999999994,... | [
[
5.144677,
0,
3.1502061103485034e-16
],
[
-3.89985405409777e-16,
6.368945,
3.89985405409777e-16
],
[
0,
0,
7.081609
]
] | [
11,
11,
62,
62,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.524114 | 4.676 | 0 | 26 | 26 | [
"C",
"Na",
"O",
"Sm"
] |
mp-36053 | mp-36053 | SiPN3 | # generated using pymatgen
data_SiPN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30268531
_cell_length_b 5.30268531
_cell_length_c 9.41993379
_cell_angle_alpha 89.90810573
_cell_angle_beta 89.90810573
_cell_angle_gamma 120.22364574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiPN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28475000
_cell_length_b 9.19485201
_cell_length_c 9.41993379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18441252
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.8421892523708067,
1.4611907115419889,
9.399678675844884
],
[
7.054465258657851,
3.1164111900960663,
7.079771477882451
],
[
3.4845505670135015,
3.13623529101911,
4.698216529202106
],
[
4.412103944015157,
1.4810148124650324,
2.3612998345252287
],
[
... | [
[
5.2847226292853895,
0,
0.017009496714444593
],
[
2.6423613146426934,
4.5974260025610985,
0.00850474835722155
],
[
0,
0,
9.41993379
]
] | [
14,
14,
14,
14,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.862285 | 3.7544 | 0.023327 | 9 | 9 | [
"N",
"P",
"Si"
] |
mp-1096795 | mp-1096795 | YAgS2 | # generated using pymatgen
data_YAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36876924
_cell_length_b 7.36876924
_cell_length_c 7.36876912
_cell_angle_alpha 31.45393573
_cell_angle_beta 31.45393573
_cell_angle_gamma 31.45393665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99466193
_cell_length_b 3.99466193
_cell_length_c 20.99563918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.612761967054598,
3.411953642042941,
2.1742882004205133
],
[
0.8354840177999008,
0.5078841315796905,
4.401801422446102
],
[
1.4945600625426423,
0.9085312504923996,
2.0612930544552306
],
[
4.180469157288593,
2.5412741624145645,
7.260641032405173
]
] | [
[
3.8451188178306617,
0,
1.0827671005018578
],
[
1.7701082338996457,
3.413452147535709,
1.082767100501858
],
[
0,
0,
7.36876912
]
] | [
39,
47,
16,
16
] | [
1,
1,
1
] | -1.556601 | 1.7526 | 0.014987 | 160 | 160 | [
"Ag",
"S",
"Y"
] |
mp-864629 | mp-864629 | Pm2TlCd | # generated using pymatgen
data_Pm2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46708235
_cell_length_b 5.46708235
_cell_length_c 5.46708235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73162201
_cell_length_b 7.73162201
_cell_length_c 7.73162201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.734632199681528,
3.347890534818988,
8.200623525
],
[
1.5782107332271758,
1.1159635116063291,
2.7335411749999987
],
[
0,
0,
0
],
[
3.156421466454352,
2.231927023212659,
5.46708235
]
] | [
[
4.734632199681528,
0,
2.7335411750000005
],
[
1.5782107332271758,
4.4638540464253165,
2.733541175
],
[
0,
0,
5.467082349999999
]
] | [
61,
61,
81,
48
] | [
1,
1,
1
] | -0.351043 | 0 | 0 | 225 | 225 | [
"Pm",
"Tl",
"Cd"
] |
mp-776435 | mp-776435 | LaTiNO2 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61057200
_cell_length_b 5.62135954
_cell_length_c 7.94823679
_cell_angle_alpha 89.97998667
_cell_angle_beta 89.92209647
_cell_angle_gamma 89.27620022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61057200
_cell_length_b 5.62135954
_cell_length_c 7.94823679
_cell_angle_alpha 89.97998667
_cell_angle_beta 89.92209647
_cell_angle_gamma 89.27620022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9087231621497254,
5.5806762152811,
2.0890970356788605
],
[
0.07547750298561805,
2.7729919772387768,
2.0939454367332493
],
[
2.9179354817615715,
5.589540391445584,
5.926250987824891
],
[
0.06935578845326786,
2.78182804884979,
5.91896541738985
],
[
... | [
[
5.610566813837904,
0,
0.00762854145907748
],
[
0.07100839556216484,
5.620910694028959,
0.0019635324310269984
],
[
0,
0,
7.94823679
]
] | [
57,
57,
57,
57,
22,
22,
22,
22,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.033494 | 1.1275 | 0.045914 | 1 | 1 | [
"La",
"N",
"O",
"Ti"
] |
mp-1217237 | mp-1217237 | Ti2Al2CrCuS8 | # generated using pymatgen
data_Ti2Al2CrCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00601233
_cell_length_b 7.00601233
_cell_length_c 7.17713941
_cell_angle_alpha 60.58483012
_cell_angle_beta 60.58483012
_cell_angle_gamma 59.80827826
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ti2Al2CrCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14647400
_cell_length_b 6.98570000
_cell_length_c 7.17713941
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.51115476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.2306223138460282,
2.796449224390833,
8.882475774782215
],
[
3.9814619324662233,
2.796449224390833,
10.420951630779069
],
[
7.132848802234679,
5.03862243324396,
8.713348019256864
],
[
4.069258282270062,
2.8641744530135544,
7.035440613146846
],
[
... | [
[
6.0969487294960025,
0,
3.409871063397458
],
[
2.0958505907011573,
5.751123354510971,
3.4082545724708
],
[
0,
0,
7.155696443031469
]
] | [
22,
22,
13,
13,
24,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.308735 | 0 | 0.035391 | 8 | 8 | [
"Al",
"Cr",
"Cu",
"S",
"Ti"
] |
mp-1224776 | mp-1224776 | Gd3Sc2S7 | # generated using pymatgen
data_Gd3Sc2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53070767
_cell_length_b 6.53070767
_cell_length_c 11.49118489
_cell_angle_alpha 75.55429136
_cell_angle_beta 75.55429136
_cell_angle_gamma 33.80155795
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd3Sc2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49728800
_cell_length_b 3.79715200
_cell_length_c 11.49118489
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.11298119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.898576000148543,
2.3494395653699414,
8.52912387382998
],
[
-4.378803256807746e-16,
3.6830862404081346,
1.332894282751252
],
[
0,
0,
0
],
[
1.898576000148543,
4.677801485574493,
5.288026587022104
],
[
-1.249895503483639e-17,
1.35472432020358... | [
[
3.797152000297086,
0,
2.325085021519898e-16
],
[
-1.898576000148543,
6.032525805778075,
-1.629166733418769
],
[
0,
0,
11.49118489
]
] | [
64,
64,
64,
21,
21,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.317942 | 0 | 0 | 12 | 12 | [
"Gd",
"S",
"Sc"
] |
mp-1206201 | mp-1206201 | Gd2Co2I | # generated using pymatgen
data_Gd2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96916549
_cell_length_b 3.96916549
_cell_length_c 17.22114300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999151
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96916549
_cell_length_b 3.96916549
_cell_length_c 17.22114300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
15.441010669233
],
[
0,
0,
1.7801323307670027
],
[
0,
0,
6.830439169233
],
[
0,
0,
10.390703830767002
],
[
1.984582999674165,
1.1457993330427663,
8.583706516920001
],
[
5.932600337155766e-16,
2.291598666085533,
8.637... | [
[
3.9691659993483293,
0,
1.1243732180264887e-15
],
[
-1.9845829996741644,
3.437397999128299,
2.430412906307318e-16
],
[
0,
0,
17.221143
]
] | [
64,
64,
64,
64,
27,
27,
27,
27,
53,
53
] | [
1,
1,
1
] | -0.687956 | 0 | 0 | 194 | 194 | [
"Co",
"Gd",
"I"
] |
mp-36539 | mp-36539 | KBiSe2 | # generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77709613
_cell_length_b 7.77709613
_cell_length_c 7.77709613
_cell_angle_alpha 133.21577064
_cell_angle_beta 133.21577064
_cell_angle_gamma 68.31549584
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17535000
_cell_length_b 6.17535000
_cell_length_c 12.87101401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.985703834328534,
1.3919205419669574,
1.4368008431171626
],
[
2.303614162713507,
2.7838410839339147,
-2.4517472219592378
],
[
0.6215244910984805,
4.175761625900872,
1.4368008429643626
],
[
3.3532605631822423,
4.05230384151057,
... | [
[
5.6677935059435605,
0,
-2.451747221806438
],
[
-1.0605651805165461,
5.567682167867829,
-2.4517472221120373
],
[
0,
0,
7.77709613
]
] | [
19,
19,
83,
83,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.911282 | 1.0923 | 0.054311 | 141 | 141 | [
"Bi",
"K",
"Se"
] |
mp-27577 | mp-27577 | Cd2As3I | # generated using pymatgen
data_Cd2As3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51451293
_cell_length_b 6.51451293
_cell_length_c 8.16463279
_cell_angle_alpha 82.99133962
_cell_angle_beta 82.99133962
_cell_angle_gamma 97.33773639
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd2As3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60449599
_cell_length_b 9.78356599
_cell_length_c 8.16463279
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.64732188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.183953657244215,
3.8283997788732234,
5.233147045208151
],
[
2.4921937199130966,
0.7141718564770035,
5.424008645308545
],
[
3.0376343457093813,
5.683555046720228,
1.1508306502081498
],
[
0.3458744083782624,
2.569327124324008,
1.341692250308544
],
[
... | [
[
6.465834662003184,
0,
-0.7948967472416534
],
[
-0.9360065963807063,
6.397726903197231,
-0.7948967472416534
],
[
0,
0,
8.16463279
]
] | [
48,
48,
48,
48,
33,
33,
33,
33,
33,
33,
53,
53
] | [
1,
1,
1
] | -0.270382 | 0.8108 | 0.005194 | 15 | 15 | [
"Cd",
"As",
"I"
] |
mp-862559 | mp-862559 | LaCd3 | # generated using pymatgen
data_LaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26395461
_cell_length_b 5.26395461
_cell_length_c 5.26395461
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44435600
_cell_length_b 7.44435600
_cell_length_c 7.44435600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.039145611085472,
2.149000470611871,
5.263954610000001
],
[
1.5195728055427364,
1.0745002353059363,
2.6319773050000013
],
[
4.558718416628208,
3.2235007059178065,
7.895931915
],
[
0,
0,
0
]
] | [
[
4.558718416628208,
0,
2.631977305
],
[
1.519572805542736,
4.298000941223742,
2.6319773050000004
],
[
0,
0,
5.26395461
]
] | [
57,
48,
48,
48
] | [
1,
1,
1
] | -0.327047 | 0 | 0 | 225 | 225 | [
"Cd",
"La"
] |
mp-9850 | mp-9850 | DyP5 | # generated using pymatgen
data_DyP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42952700
_cell_length_b 4.95273600
_cell_length_c 5.35742070
_cell_angle_alpha 77.78254553
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95273600
_cell_length_b 9.42952700
_cell_length_c 5.35742070
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.21745447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
-0.37290017154921695,
1.8155384764485527,
7.07214525
],
[
4.191885170311339,
3.4205445274753346,
2.3573817500000005
],
[
0.3538782605294527,
4.676340494721421,
7.07214525
],
[
3.4651067382326697,
0.5597425092024675,
2.3573817500000005
],
[
1.9685... | [
[
4.952736,
0,
3.0326761447109325e-16
],
[
-1.1337510012378769,
5.236083003923888,
3.280474055970386e-16
],
[
0,
0,
9.429527
]
] | [
66,
66,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.532987 | 0.1471 | 0.004073 | 11 | 11 | [
"Dy",
"P"
] |
mp-1184919 | mp-1184919 | K3Na | # generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04368392
_cell_length_b 9.04368392
_cell_length_c 7.09724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999944
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04368392
_cell_length_b 9.04368392
_cell_length_c 7.09724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
1.7743102499999996,
1.344694224227192,
2.329078690720249
],
[
1.774310250000002,
5.142671614258228,
4.521841909736333
],
[
1.7743102500000005,
1.344694224227192,
6.714605202994089
],
[
5.322930750000003,
6.487365838485419,
2.192763192730421
],
[
... | [
[
7.097241,
0,
4.3458067367136805e-16
],
[
2.998558000421734e-15,
7.8320600627126105,
-4.521842036549329
],
[
0,
0,
9.04368392
]
] | [
19,
19,
19,
19,
19,
19,
11,
11
] | [
1,
1,
1
] | 0.025022 | 0 | 0.025022 | 194 | 194 | [
"K",
"Na"
] |
mp-1187245 | mp-1187245 | TiMo2W | # generated using pymatgen
data_TiMo2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47984814
_cell_length_b 4.47984814
_cell_length_c 4.47984814
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMo2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33546200
_cell_length_b 6.33546200
_cell_length_c 6.33546200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.586441529557644,
1.8288903446927163,
4.47984814
],
[
3.879662294336466,
2.7433355170390743,
6.71977221
],
[
1.2932207647788216,
0.9144451723463574,
2.23992407
],
[
0,
0,
0
]
] | [
[
3.879662294336466,
0,
2.2399240700000003
],
[
1.293220764778822,
3.6577806893854325,
2.2399240700000003
],
[
0,
0,
4.47984814
]
] | [
22,
42,
42,
74
] | [
1,
1,
1
] | -0.137714 | 0 | 0 | 225 | 225 | [
"Mo",
"Ti",
"W"
] |
mp-1215674 | mp-1215674 | ZnCu(SeO3)2 | # generated using pymatgen
data_ZnCu(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98004100
_cell_length_b 5.28981900
_cell_length_c 9.16967095
_cell_angle_alpha 56.10341106
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnCu(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28981900
_cell_length_b 5.98004100
_cell_length_c 9.16967095
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.89658894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.8308595173549843e-16,
2.9900205,
3.806638533558545
],
[
2.6442031984743624,
2.0751338702226744e-33,
-0.0611204414921843
],
[
5.288406396948725,
2.9900205,
7.491036184132721
],
[
2.6442031984743624,
0,
3.7455180920663604
],
[
2.669058708540021,... | [
[
5.288406396948725,
0,
-0.12224088298436891
],
[
-3.6617190347099685e-16,
5.980041,
3.6617190347099685e-16
],
[
0,
0,
7.61327706711709
]
] | [
30,
30,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.237838 | 0.0293 | 0.06113 | 14 | 14 | [
"Cu",
"O",
"Se",
"Zn"
] |
mp-1189144 | mp-1189144 | Zr2Si4Ni3 | # generated using pymatgen
data_Zr2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35912595
_cell_length_b 7.35912595
_cell_length_c 6.90389900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.66902119
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr2Si4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19423800
_cell_length_b 13.77123199
_cell_length_c 6.90389900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.5075663194962449,
4.131272449902999,
1.345686035562374
],
[
4.352457613556641,
2.7726265500969993,
4.180334423874651
],
[
1.9224456470301985,
0.679322949903,
5.096887169156139
],
[
2.9375782860226876,
6.224576050097,
0.42913329028088765
],
[
3.... | [
[
4.860023933052886,
0,
-1.8331054905629747
],
[
1.110231635297988e-15,
6.903899,
4.227418905993306e-16
],
[
0,
0,
7.35912595
]
] | [
40,
40,
40,
40,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.761253 | 0 | 0.000313 | 64 | 64 | [
"Ni",
"Si",
"Zr"
] |
mp-1543 | mp-1543 | Ge2Pt | # generated using pymatgen
data_Ge2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98337300
_cell_length_b 5.84273600
_cell_length_c 6.28332400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ge2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98337300
_cell_length_b 5.84273600
_cell_length_c 6.28332400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-2.9766570256193376e-16,
4.861249835776,
2.3404502234640003
],
[
-6.009869447121675e-17,
0.981486164224,
3.9428737765360005
],
[
1.4916864999999997,
1.939881835776,
0.8012117765360002
],
[
1.4916864999999997,
3.902854164224,
5.482112223464001
],
[
... | [
[
2.983373,
0,
1.8267890975563181e-16
],
[
-3.577643970331505e-16,
5.842736,
3.577643970331505e-16
],
[
0,
0,
6.283324
]
] | [
32,
32,
32,
32,
78,
78
] | [
1,
1,
1
] | -0.340198 | 0 | 0.003526 | 58 | 58 | [
"Ge",
"Pt"
] |
mp-1185491 | mp-1185491 | LuScIr2 | # generated using pymatgen
data_LuScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66167075
_cell_length_b 4.66167075
_cell_length_c 4.66167075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59259800
_cell_length_b 6.59259800
_cell_length_c 6.59259800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.037136059246306,
2.8546748653511114,
6.992506125
],
[
1.3457191968604014,
0.9515557509582175,
2.330835375
],
[
0,
0,
0
],
[
2.691416862385905,
1.9031191143928932,
4.66167075
]
] | [
[
4.037125293578857,
0,
2.3308353750000004
],
[
1.3457084311929521,
3.806238228785787,
2.330835375
],
[
0,
0,
4.66167075
]
] | [
71,
21,
77,
77
] | [
1,
1,
1
] | -0.989812 | 0 | 0.045452 | 225 | 225 | [
"Ir",
"Lu",
"Sc"
] |
mp-753295 | mp-753295 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39466800
_cell_length_b 5.39466800
_cell_length_c 3.87636600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39466800
_cell_length_b 5.39466800
_cell_length_c 3.87636600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
-1.6516407246656629e-16,
2.697334,
2.697334
],
[
1.938183,
0,
1.1867948035559072e-16
],
[
-2.321965719334121e-16,
3.7920577932359993,
1.0947237932360003
],
[
3.876366,
1.094723793236,
1.6026102067640002
],
[
1.9381829... | [
[
3.876366,
0,
2.3735896071118144e-16
],
[
-3.3032814493313267e-16,
5.394668,
3.3032814493313267e-16
],
[
0,
0,
5.394668
]
] | [
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.739804 | 0 | 0.026801 | 127 | 127 | [
"F",
"Mn"
] |
mp-552008 | mp-552008 | DyBi2ClO4 | # generated using pymatgen
data_DyBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89735200
_cell_length_b 3.89735200
_cell_length_c 9.07588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89735200
_cell_length_b 3.89735200
_cell_length_c 9.07588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9486759999999999,
1.948676,
6.561617637186
],
[
1.9486759999999999,
1.948676,
2.5142643628140005
],
[
0,
0,
4.537941
],
[
-1.1932199129876338e-16,
1.948676,
1.3857147396420002
],
[
1.948676,
0,
1.38571473964... | [
[
3.897352,
0,
2.3864398259752677e-16
],
[
-2.3864398259752677e-16,
3.897352,
2.3864398259752677e-16
],
[
0,
0,
9.075882
]
] | [
66,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.468236 | 1.4562 | 0 | 123 | 123 | [
"Dy",
"Bi",
"Cl",
"O"
] |
mp-10059 | mp-10059 | ZrCo3B2 | # generated using pymatgen
data_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87416860
_cell_length_b 4.87416860
_cell_length_c 3.03207200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87416860
_cell_length_b 4.87416860
_cell_length_c 3.03207200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.5160360000000008,
2.110576742484181,
3.6556267487441336
],
[
1.5160360000000008,
2.110576742484181,
1.2185424487441339
],
[
1.516036,
7.384851541379608e-17,
2.4370843
],
[
5.386992035305427e-16,
1.4070511616561208,
2.437084... | [
[
3.032072,
0,
1.8566086347921567e-16
],
[
1.616097610591628e-15,
4.221153484968362,
-2.4370837025117313
],
[
0,
0,
4.8741686
]
] | [
40,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.556629 | 0 | 0.011628 | 191 | 191 | [
"Zr",
"Co",
"B"
] |
mp-10600 | mp-10600 | La3AlC | # generated using pymatgen
data_La3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20513100
_cell_length_b 5.20513100
_cell_length_c 5.20513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20513100
_cell_length_b 5.20513100
_cell_length_c 5.20513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6025655,
2.6025655,
3.187223509146331e-16
],
[
2.6025655,
0,
2.6025655
],
[
-1.5936117545731655e-16,
2.6025655,
2.6025655
],
[
0,
0,
0
],
[
2.6025655,
2.6025655,
2.6025655000000003
]
] | [
[
5.205131,
0,
3.187223509146331e-16
],
[
-3.187223509146331e-16,
5.205131,
3.187223509146331e-16
],
[
0,
0,
5.205131
]
] | [
57,
57,
57,
13,
6
] | [
1,
1,
1
] | -0.185666 | 0 | 0.03453 | 221 | 221 | [
"La",
"Al",
"C"
] |
mp-550722 | mp-550722 | Ba2Tl2CuO6 | # generated using pymatgen
data_Ba2Tl2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.30049119
_cell_length_b 12.30049119
_cell_length_c 12.30049119
_cell_angle_alpha 161.72343198
_cell_angle_beta 161.72343198
_cell_angle_gamma 25.95898528
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Tl2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90707400
_cell_length_b 3.90707400
_cell_length_c 23.97244000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4523627886599444,
3.5428815800348974,
9.161492253853849
],
[
0.30530690493488644,
0.31331186088097357,
1.8979731100479689
],
[
2.638906211060229,
2.708096680138871,
4.104552219021738
],
[
1.118763482534602,
1.1480967607770003,
6.954913144880081
],
... | [
[
3.857485056340532,
0,
-0.6205129132554216
],
[
-0.09981536274570058,
3.8561934409158707,
-0.6205129128427608
],
[
0,
0,
12.30049119
]
] | [
56,
56,
81,
81,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.782301 | 0 | 0.009883 | 139 | 139 | [
"Ba",
"Cu",
"O",
"Tl"
] |
mp-1216633 | mp-1216633 | URu2Rh | # generated using pymatgen
data_URu2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04335700
_cell_length_b 4.04335700
_cell_length_c 3.94162600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_URu2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04335700
_cell_length_b 4.04335700
_cell_length_c 3.94162600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9708129999999997,
4.043357,
2.0216785000000006
],
[
1.9708129999999997,
2.0216785,
2.4446959680490077e-16
],
[
3.941626,
2.0216785,
2.0216785000000006
]
] | [
[
3.941626,
0,
2.4135498321679926e-16
],
[
-2.4758421039300227e-16,
4.043357,
2.4758421039300227e-16
],
[
0,
0,
4.043357
]
] | [
92,
44,
44,
45
] | [
1,
1,
1
] | -0.453159 | 0 | 0 | 123 | 123 | [
"Rh",
"Ru",
"U"
] |
mp-1084844 | mp-1084844 | ErSiAg | # generated using pymatgen
data_ErSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02722357
_cell_length_b 7.02722357
_cell_length_c 4.15237900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999591
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02722357
_cell_length_b 7.02722357
_cell_length_c 4.15237900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0761895000000012,
3.5335046226563516,
2.040069508759346
],
[
2.0761895,
2.330315026305469e-16,
2.94708404801017
],
[
2.076189500000001,
2.552249757851954,
5.553681363805209
],
[
4.152379000000002,
4.057169587005538,
-2.8961685087386195e-7
],
[
... | [
[
4.152379,
0,
2.5425988255983435e-16
],
[
2.329972873057167e-15,
6.085754380508306,
-3.513612219425276
],
[
0,
0,
7.02722357
]
] | [
68,
68,
68,
14,
14,
14,
47,
47,
47
] | [
1,
1,
1
] | -0.570045 | 0 | 0 | 189 | 189 | [
"Ag",
"Er",
"Si"
] |
mp-1185913 | mp-1185913 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32812766
_cell_length_b 3.32812766
_cell_length_c 16.00103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999320
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32812766
_cell_length_b 3.32812766
_cell_length_c 16.00103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.429683368817776e-16,
1.921495334566746,
10.565498751234001
],
[
5.429683368817776e-16,
1.921495334566746,
5.4355352487660005
],
[
0,
0,
2.8959791405579987
],
[
5.429683368817776e-16,
1.921495334566746,
16.001034
],
[
0,
0,
13.1050548594... | [
[
3.3281280020714905,
0,
9.427819326043743e-16
],
[
-1.664064001035745,
2.8822430018501186,
2.0378904429863851e-16
],
[
0,
0,
16.001034
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.031755 | 0 | 0.031452 | 187 | 187 | [
"In",
"Mg"
] |
mp-1112110 | mp-1112110 | Cs2TlGaI6 | # generated using pymatgen
data_Cs2TlGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72297673
_cell_length_b 8.72297673
_cell_length_c 8.72297673
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2TlGaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33615200
_cell_length_b 12.33615200
_cell_length_c 12.33615200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5181064816001713,
1.7805701688892812,
4.361488365000003
],
[
7.554319444800512,
5.341710506667838,
13.084465095000002
],
[
5.036212963200342,
3.5611403377785598,
8.722976730000003
],
[
0,
0,
0
],
[
3.675926805626967,
5.484875470527212,
... | [
[
7.5543194448005115,
0,
4.3614883650000005
],
[
2.518106481600171,
7.122280675557115,
4.3614883650000005
],
[
0,
0,
8.72297673
]
] | [
55,
55,
81,
31,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.127265 | 1.1158 | 0.077698 | 225 | 225 | [
"Cs",
"Ga",
"I",
"Tl"
] |
mp-569338 | mp-569338 | YbAlPd | # generated using pymatgen
data_YbAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25594400
_cell_length_b 7.17761300
_cell_length_c 7.91238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25594400
_cell_length_b 7.17761300
_cell_length_c 7.91238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.063986,
0.194384115266,
2.5543087437120002
],
[
1.0639859999999999,
3.783190615266,
1.4018852562880002
],
[
3.191958,
6.983228884733999,
5.358079256288001
],
[
3.1919580000000005,
3.3944223847340003,
6.510502743712
],
[
1.063986,
1.01532360... | [
[
4.255944,
0,
2.606014098475192e-16
],
[
-4.3950203929842154e-16,
7.177613,
4.3950203929842154e-16
],
[
0,
0,
7.912388
]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.810926 | 0 | 0 | 62 | 62 | [
"Al",
"Pd",
"Yb"
] |
mp-1103593 | mp-1103593 | DyCo4B | # generated using pymatgen
data_DyCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99243565
_cell_length_b 4.99395983
_cell_length_c 6.82815700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98990116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99319774
_cell_length_b 4.99319774
_cell_length_c 6.82815700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9923857256435005,
0,
3.0569545995091244e-16
],
[
4.9924156802574,
0,
3.4140785000000005
],
[
-0.00038092501925492605,
2.8835574158557495,
3.0573740135456646e-16
],
[
2.4960514926124375,
1.4420670636694601,
3.057500127617901e-16
],
[
2.496212832... | [
[
4.99243565,
0,
3.056985169360818e-16
],
[
-2.4962175786469576,
4.325336123783624,
3.05791846043998e-16
],
[
0,
0,
6.828157
]
] | [
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.304065 | 0 | 0.01008 | 191 | 191 | [
"B",
"Co",
"Dy"
] |
mp-632413 | mp-632413 | CoCl2 | # generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53821048
_cell_length_b 3.53821048
_cell_length_c 5.53443818
_cell_angle_alpha 86.76959851
_cell_angle_beta 86.76959851
_cell_angle_gamma 63.40596491
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02050400
_cell_length_b 3.71877200
_cell_length_c 5.53443818
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.79774020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.6539389099923245,
1.0238607425754456,
1.4082368293061358
],
[
3.4538534168947552,
2.1380867834985606,
4.524966700370419
]
] | [
[
3.532588279117192,
0,
0.19938267483827693
],
[
1.5752040477698874,
3.161947526074006,
0.19938267483827693
],
[
0,
0,
5.53443818
]
] | [
27,
17,
17
] | [
1,
1,
1
] | -0.957852 | 0.0683 | 0.023946 | 12 | 12 | [
"Co",
"Cl"
] |
mp-1007637 | mp-1007637 | KNaH2 | # generated using pymatgen
data_KNaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78323300
_cell_length_b 3.78323300
_cell_length_c 5.33767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KNaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78323300
_cell_length_b 3.78323300
_cell_length_c 5.33767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
1.8916164999999998,
1.8916165,
2.316562091939319e-16
],
[
0,
0,
2.668835
],
[
0,
0,
0
],
[
1.8916164999999998,
1.8916165,
2.6688350000000005
]
] | [
[
3.783233,
0,
2.316562091939319e-16
],
[
-2.316562091939319e-16,
3.783233,
2.316562091939319e-16
],
[
0,
0,
5.33767
]
] | [
19,
11,
1,
1
] | [
1,
1,
1
] | -0.220878 | 2.8834 | 0.055385 | 123 | 123 | [
"K",
"Na",
"H"
] |
mp-1223030 | mp-1223030 | LaCeAl2O6 | # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39552700
_cell_length_b 5.37473654
_cell_length_c 5.37473654
_cell_angle_alpha 90.16350579
_cell_angle_beta 120.12804730
_cell_angle_gamma 59.87195270
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60463229
_cell_length_b 7.60463229
_cell_length_c 7.60463229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.65914470037933,
3.2966740907543928,
8.04332021109414
],
[
1.559072299755215,
1.115857463106612,
2.670658503583846
],
[
3.1071696766267847,
2.1985127355989946,
5.3603520832983875
],
[
4.65110515633001,
0.0012313395194681624,
2.6825285738793654
],
[
... | [
[
4.6514819602394795,
0,
2.6818750400661586
],
[
1.561447977044792,
4.397641140957723,
2.6665370979227023
],
[
0,
0,
5.37473654
]
] | [
57,
58,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.660332 | 0.2749 | 0.01132 | 225 | 225 | [
"Al",
"Ce",
"La",
"O"
] |
mp-13463 | mp-13463 | FeNiPt2 | # generated using pymatgen
data_FeNiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87153000
_cell_length_b 3.87153000
_cell_length_c 3.68556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87153000
_cell_length_b 3.87153000
_cell_length_c 3.68556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.1853142055757373e-16,
1.935765,
1.9357650000000002
],
[
1.8427834999999997,
1.935765,
2.3136936629740163e-16
],
[
1.8427835,
4.8500098150873605e-33,
1.9357650000000002
]
] | [
[
3.685567,
0,
2.2567589147965565e-16
],
[
-2.370628411151476e-16,
3.87153,
2.370628411151476e-16
],
[
0,
0,
3.87153
]
] | [
26,
28,
78,
78
] | [
1,
1,
1
] | -0.208929 | 0 | 0 | 123 | 123 | [
"Fe",
"Ni",
"Pt"
] |
mp-30468 | mp-30468 | ThBi | # generated using pymatgen
data_ThBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94522300
_cell_length_b 3.94522300
_cell_length_c 3.94522300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94522300
_cell_length_b 3.94522300
_cell_length_c 3.94522300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
1.9726114999999997,
1.9726115,
1.9726115000000002
],
[
0,
0,
0
]
] | [
[
3.945223,
0,
2.415752359436259e-16
],
[
-2.415752359436259e-16,
3.945223,
2.415752359436259e-16
],
[
0,
0,
3.945223
]
] | [
90,
83
] | [
1,
1,
1
] | -0.53393 | 0 | 0.012411 | 221 | 221 | [
"Th",
"Bi"
] |
mp-7228 | mp-7228 | ReO2 | # generated using pymatgen
data_ReO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62975900
_cell_length_b 4.88610500
_cell_length_c 5.70027500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62975900
_cell_length_b 4.88610500
_cell_length_c 5.70027500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
1.1574397499999998,
2.4430525,
3.4630652696500004
],
[
3.47231925,
0,
5.087347230350001
],
[
3.47231925,
2.4430525,
2.2372097303500005
],
[
1.15743975,
0,
0.6129277696500001
],
[
2.737863541758,
1.185071020595,
3.6503991072500006
],
[... | [
[
4.629759,
0,
2.8349097700868256e-16
],
[
-2.991876424273939e-16,
4.886105,
2.991876424273939e-16
],
[
0,
0,
5.700275
]
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.896421 | 0 | 0.001699 | 60 | 60 | [
"Re",
"O"
] |
mp-864619 | mp-864619 | YbMgSi | # generated using pymatgen
data_YbMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41597600
_cell_length_b 7.44867600
_cell_length_c 8.25450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41597600
_cell_length_b 7.44867600
_cell_length_c 8.25450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1039939999999997,
3.585435089952,
1.4930491965000003
],
[
1.1039939999999995,
7.3097730899519995,
2.6342008035000006
],
[
3.3119819999999995,
0.138902910048,
5.6202991964999995
],
[
3.311981999999999,
3.863240910048,
6.761450803500001
],
[
3.31... | [
[
4.415976,
0,
2.704005436755766e-16
],
[
-4.560998610642855e-16,
7.448676,
4.560998610642855e-16
],
[
0,
0,
8.2545
]
] | [
70,
70,
70,
70,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.420802 | 0 | 0 | 62 | 62 | [
"Mg",
"Si",
"Yb"
] |
mp-763008 | mp-763008 | Mn2O3F | # generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58375086
_cell_length_b 4.58375086
_cell_length_c 9.05402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.67839445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32912999
_cell_length_b 6.63213399
_cell_length_c 9.05402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.2102537464116769,
4.574979693210689,
3.0180076666666666
],
[
-0.2102537464116769,
4.574979693210689,
6.036507268583
],
[
-0.15137812012158877,
4.518793932700161,
9.054023
],
[
2.093279721674188,
2.3766883471762523,
1.5144845352560001
],
[
2.30... | [
[
4.583750860000001,
0,
2.8067379093939646e-16
],
[
-0.2141976600951952,
4.578743420302178,
2.806737909393964e-16
],
[
0,
0,
9.054023
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.035851 | 0 | 0.060602 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-975788 | mp-975788 | Pr2AgHg | # generated using pymatgen
data_Pr2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41889585
_cell_length_b 5.41889585
_cell_length_c 5.41889585
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66347600
_cell_length_b 7.66347600
_cell_length_c 7.66347600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.692901466562069,
3.318382450446332,
8.128343775
],
[
1.5643004888540228,
1.1061274834821107,
2.709447925
],
[
3.128600977708046,
2.2122549669642217,
5.418895849999999
],
[
0,
0,
0
]
] | [
[
4.692901466562069,
0,
2.7094479250000005
],
[
1.5643004888540228,
4.424509933928443,
2.709447925
],
[
0,
0,
5.418895849999999
]
] | [
59,
59,
47,
80
] | [
1,
1,
1
] | -0.36544 | 0 | 0 | 225 | 225 | [
"Pr",
"Ag",
"Hg"
] |
mp-1079213 | mp-1079213 | Y2CuGe6 | # generated using pymatgen
data_Y2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87380228
_cell_length_b 10.87380228
_cell_length_c 4.09045800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.41134369
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07298000
_cell_length_b 21.36279799
_cell_length_c 4.09045800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.989509256639142,
2.12926006145932e-31,
10.05119130902596
],
[
1.3248139408638677,
9.020894237758865e-33,
6.948654943736637
],
[
3.1075042371983805,
2.0452289999999995,
5.425071104749411
],
[
2.8663732805836433,
2.1069604427829194e-31,
4.160338177289142... | [
[
4.000911855427109,
0,
-0.7628042902051235
],
[
6.577958157350995e-16,
4.090458,
2.504683148373342e-16
],
[
0,
0,
10.87380228
]
] | [
39,
39,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.414645 | 0 | 0.046924 | 38 | 38 | [
"Cu",
"Ge",
"Y"
] |
mp-865077 | mp-865077 | NaCd3 | # generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11459951
_cell_length_b 5.11459951
_cell_length_c 5.11459951
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23313599
_cell_length_b 7.23313599
_cell_length_c 7.23313599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
4.429373105843442,
3.132039759547218,
7.671899264999999
],
[
1.4764577019478136,
1.0440132531824051,
2.557299754999999
],
[
2.952915403895628,
2.088026506364812,
5.114599509999999
]
] | [
[
4.4293731058434425,
0,
2.5572997549999994
],
[
1.4764577019478133,
4.176053012729624,
2.5572997549999994
],
[
0,
0,
5.11459951
]
] | [
11,
48,
48,
48
] | [
1,
1,
1
] | -0.075997 | 0 | 0 | 225 | 225 | [
"Na",
"Cd"
] |
mp-1519324 | mp-1519324 | SrEuTiNbO6 | # generated using pymatgen
data_SrEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68323783
_cell_length_b 5.68323783
_cell_length_c 5.68323783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03731202
_cell_length_b 8.03731202
_cell_length_c 8.03731202
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.640609445509582,
1.160086064198527,
2.841618915
],
[
4.921828336528747,
3.4802581925955822,
8.524856745000001
],
[
3.281218891019164,
2.3201721283970542,
5.68323783
],
[
0,
0,
0
],
[
2.4694317859470027,
3.4682124621496975,
4.27718131908... | [
[
4.921828336528747,
0,
2.8416189150000006
],
[
1.6406094455095823,
4.640344256794109,
2.8416189150000006
],
[
0,
0,
5.68323783
]
] | [
38,
63,
22,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.360744 | 0 | 0.01254 | 216 | 216 | [
"Eu",
"Nb",
"O",
"Sr",
"Ti"
] |
mp-644278 | mp-644278 | Y2H2C | # generated using pymatgen
data_Y2H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67190164
_cell_length_b 3.67190164
_cell_length_c 6.02386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999357
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67190164
_cell_length_b 3.67190164
_cell_length_c 6.02386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.082015384803249e-16,
2.1199733316121665,
1.3573447767359996
],
[
1.8359509984349858,
1.0599866658060833,
4.666517223264001
],
[
3.082015384803249e-16,
2.1199733316121665,
3.66564050424
],
[
1.8359509984349858,
1.0599866658060833,
2.3582214957600014
]... | [
[
3.6719019968699707,
0,
1.0401651795809054e-15
],
[
-1.8359509984349853,
3.179959997418249,
2.2483912951049586e-16
],
[
0,
0,
6.023862
]
] | [
39,
39,
1,
1,
6
] | [
1,
1,
1
] | -0.601333 | 0 | 0.015111 | 164 | 164 | [
"Y",
"H",
"C"
] |
mp-1208760 | mp-1208760 | Sr2ScNbO6 | # generated using pymatgen
data_Sr2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76486500
_cell_length_b 5.76668400
_cell_length_c 9.98083733
_cell_angle_alpha 54.62965178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76668400
_cell_length_b 5.76486500
_cell_length_c 9.98083733
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.37034822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9746415156749997,
5.747527766926866,
2.0289790468083586
],
[
2.7902234843250002,
0.019151140652069753,
6.102013412123797
],
[
0.09220901567499908,
2.902490594441537,
2.028853453786607
],
[
5.672655984325001,
2.864188313137399,
6.102139005145549
],
... | [
[
5.764865,
0,
3.529961734883303e-16
],
[
-3.5310724329385497e-16,
5.766678907578936,
-0.0076637288711124685
],
[
0,
0,
8.138656187803269
]
] | [
38,
38,
38,
38,
21,
21,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.5007 | 2.942 | 0 | 14 | 14 | [
"Nb",
"O",
"Sc",
"Sr"
] |
mp-697096 | mp-697096 | Na2H4Pt | # generated using pymatgen
data_Na2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03143689
_cell_length_b 5.03143689
_cell_length_c 5.03143689
_cell_angle_alpha 116.70788536
_cell_angle_beta 116.70788536
_cell_angle_gamma 95.80344465
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27969200
_cell_length_b 5.27969200
_cell_length_c 6.74619400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.15677742800534245,
3.118324000379026,
-0.2543796625494709
],
[
1.5504693376868268,
1.039441333459675,
2.5157184447348535
],
[
0.33022533187369246,
3.234604223470493,
2.261338782420868
],
[
1.3770214338184776,
0.9231611103682077,
-2.354855612737575e-10
... | [
[
4.494630585055138,
0,
-2.2613387832459684
],
[
-2.787383819362968,
4.157765333838701,
-0.5087593245686496
],
[
0,
0,
5.03143689
]
] | [
11,
11,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | -0.360574 | 2.3317 | 0 | 139 | 139 | [
"Na",
"H",
"Pt"
] |
mp-1187459 | mp-1187459 | TiGaCu2 | # generated using pymatgen
data_TiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25530780
_cell_length_b 4.25530780
_cell_length_c 4.25530780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01791400
_cell_length_b 6.01791400
_cell_length_c 6.01791400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.456803103814714,
1.7372221347475414,
4.2553078
],
[
3.685204655722071,
2.6058332021213126,
6.3829617
],
[
1.228401551907357,
0.8686110673737709,
2.1276539000000008
]
] | [
[
3.685204655722071,
0,
2.1276539000000003
],
[
1.2284015519073572,
3.4744442694950837,
2.1276539000000003
],
[
0,
0,
4.2553078
]
] | [
22,
31,
29,
29
] | [
1,
1,
1
] | -0.236541 | 0 | 0 | 225 | 225 | [
"Cu",
"Ga",
"Ti"
] |
mp-23123 | mp-23123 | FeMoClO4 | # generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62605900
_cell_length_b 6.78433500
_cell_length_c 6.78433500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78433500
_cell_length_b 6.78433500
_cell_length_c 5.62605900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.120868801199,
5.08825125,
5.08825125
],
[
1.5051901988010001,
1.69608375,
1.6960837500000001
],
[
-3.1156553032850093e-16,
5.08825125,
1.6960837500000001
],
[
-1.0385517677616698e-16,
1.69608375,
5.08825125
],
[
3.7384486927919998,
1.696083... | [
[
5.626059,
0,
3.444967573082079e-16
],
[
-4.154207071046679e-16,
6.784335,
4.154207071046679e-16
],
[
0,
0,
6.784335
]
] | [
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.746365 | 1.5746 | 0.01747 | 129 | 129 | [
"Cl",
"Fe",
"Mo",
"O"
] |
mp-1222770 | mp-1222770 | Lu4Ge8Rh | # generated using pymatgen
data_Lu4Ge8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96816700
_cell_length_b 4.08307700
_cell_length_c 16.02800900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu4Ge8Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96816700
_cell_length_b 4.08307700
_cell_length_c 16.02800900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.99204175,
0,
1.5536109403790002
],
[
0.9920417499999999,
2.0415385,
9.777838806423
],
[
2.97612525,
2.0415385,
6.401859270753001
],
[
2.97612525,
0,
14.342695909668
],
[
0.99204175,
0,
7.494985512562
],
[
0.9920417499999999,
... | [
[
3.968167,
0,
2.4298015075160777e-16
],
[
-2.500163589361089e-16,
4.083077,
2.500163589361089e-16
],
[
0,
0,
16.028009
]
] | [
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.593706 | 0 | 0.049835 | 25 | 25 | [
"Ge",
"Lu",
"Rh"
] |
mp-625718 | mp-625718 | Y(HO)3 | # generated using pymatgen
data_Y(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51468700
_cell_length_b 6.33332500
_cell_length_c 6.44006715
_cell_angle_alpha 61.51872145
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33332500
_cell_length_b 3.51468700
_cell_length_c 6.44006715
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.48127855
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6360152499999994,
3.6621502471019958,
3.3369998198418482
],
[
0.8786717499999999,
1.9046712876512024,
0.08288462776528904
],
[
2.63601525,
0.820048480284494,
1.8937428709615076
],
[
2.6360152499999994,
4.082467540262002,
0.15035845596747624
],
[
... | [
[
3.514687,
0,
2.1521250922774066e-16
],
[
-3.40869508698003e-16,
5.566821534753198,
-3.020182702392864
],
[
0,
0,
6.44006715
]
] | [
39,
39,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.227333 | 4.2536 | 0.022902 | 11 | 11 | [
"H",
"O",
"Y"
] |
mp-1027627 | mp-1027627 | TeMo2SeS2 | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30911865
_cell_length_b 3.30911865
_cell_length_c 37.58381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001295
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30911865
_cell_length_b 3.30911865
_cell_length_c 37.58381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6545590011379017,
0.9552603340062373,
10.960228256010005
],
[
1.6545590011379017,
0.9552603340062373,
14.779156773920002
],
[
1.6545590011379017,
0.9552603340062373,
34.05405131623
],
[
1.6545590011379017,
0.9552603340062373,
19.93362598018
],
[
... | [
[
3.3091180022758033,
0,
9.37396837940037e-16
],
[
-1.6545590011379017,
2.8657810020187116,
2.0262507813606552e-16
],
[
0,
0,
37.58381
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.933476 | 0 | 0.053411 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mvc-13180 | mvc-13180 | CrSe2 | # generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10757715
_cell_length_b 7.10757715
_cell_length_c 7.10757715
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05163200
_cell_length_b 10.05163200
_cell_length_c 10.05163200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.103561580838534,
5.077898386448154,
7.107577150000003
],
[
3.0776711856289007,
2.1762421656206383,
5.3306828625000025
],
[
6.1553423712578,
2.1762421656206388,
7.107577150000004
],
[
3.0776711856289007,
2.1762421656206383,
8.884471437500002
],
[
... | [
[
6.1553423712578,
0,
3.5537885750000013
],
[
2.051780790419267,
5.803312441655032,
3.553788575000001
],
[
0,
0,
7.10757715
]
] | [
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.741888 | 0 | 0.02667 | 227 | 227 | [
"Cr",
"Se"
] |
mp-1072087 | mp-1072087 | LaAu2 | # generated using pymatgen
data_LaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05749770
_cell_length_b 6.05749770
_cell_length_c 6.05749770
_cell_angle_alpha 133.58909590
_cell_angle_beta 105.04176918
_cell_angle_gamma 92.92307426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77366400
_cell_length_b 7.37163799
_cell_length_c 8.34530999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.5902666571109743,
1.5699891123624223,
6.073038381766456
],
[
3.720163583299784,
3.9548733364791886,
3.437483989976558
],
[
5.018390845066104,
3.8787186324843557,
6.466786390508695
],
[
1.2920393953446534,
1.6461438163572564,
3.0437359812343203
],
[... | [
[
4.387464310782156,
0,
1.8809638136400872
],
[
1.922965929628602,
5.524862448841612,
1.5720608577191792
],
[
0,
0,
6.057497700383749
]
] | [
57,
57,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.805863 | 0 | 0 | 74 | 74 | [
"Au",
"La"
] |
mp-27869 | mp-27869 | Ba2PCl | # generated using pymatgen
data_Ba2PCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15288703
_cell_length_b 8.15288703
_cell_length_c 8.15288746
_cell_angle_alpha 33.31148704
_cell_angle_beta 33.31148704
_cell_angle_gamma 33.31148257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2PCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67357037
_cell_length_b 4.67357037
_cell_length_c 23.08028033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.94969043821494,
3.028370053970345,
7.9140670238274335
],
[
1.5661637426119013,
0.9582262642369392,
2.9179044430888528
],
[
3.2579270904134203,
1.9932981591036418,
5.415985733458142
],
[
0,
0,
0
]
] | [
[
4.47748708694538,
0,
1.3395420034581418
],
[
2.0383670938814613,
3.9865963182072837,
1.3395420034581418
],
[
0,
0,
8.15288746
]
] | [
56,
56,
15,
17
] | [
1,
1,
1
] | -1.81781 | 1.3661 | 0 | 166 | 166 | [
"Ba",
"Cl",
"P"
] |
mp-554702 | mp-554702 | NaZr2NiF11 | # generated using pymatgen
data_NaZr2NiF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71927828
_cell_length_b 5.71927828
_cell_length_c 7.87009535
_cell_angle_alpha 69.24718594
_cell_angle_beta 69.24718594
_cell_angle_gamma 72.78945205
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZr2NiF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20744800
_cell_length_b 6.78700800
_cell_length_c 7.87009535
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.11653744
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.1435168805967377,
2.5806353493299468,
3.864468466343656
],
[
3.24643342014041,
2.6651235420342587,
8.05873031482069
],
[
0,
0,
3.935047675
],
[
1.8071531708560404,
4.088130064976845,
4.433751340672192
],
[
2.0281176... | [
[
5.34819896676916,
0,
2.0265517155821726
],
[
1.041751333967988,
5.245758891364206,
2.0265517155821735
],
[
0,
0,
7.87009535
]
] | [
11,
40,
40,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.580522 | 5.6395 | 0 | 12 | 12 | [
"F",
"Na",
"Ni",
"Zr"
] |
mp-1218528 | mp-1218528 | Sr3(Cd2Ga)2 | # generated using pymatgen
data_Sr3(Cd2Ga)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96632400
_cell_length_b 6.32835324
_cell_length_c 17.80579760
_cell_angle_alpha 83.97099686
_cell_angle_beta 98.01648452
_cell_angle_gamma 113.10308224
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3(Cd2Ga)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64164356
_cell_length_b 4.96632400
_cell_length_c 18.25990717
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.39305475
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
6.349481386034875,
4.111409314749716,
17.23554800021643
],
[
3.0827594079534855,
4.093793339763561,
4.819435193628361
],
[
4.7174449026958,
4.10414439599924,
11.018077985839527
],
[
4.252524069135967,
1.7079940221070475,
14.319265579784346
],
[
0... | [
[
4.917792937183197,
0,
0.6925941812974348
],
[
2.414058317711661,
5.811935000381275,
0.6646793676434158
],
[
0,
0,
17.805797879002803
]
] | [
38,
38,
38,
38,
38,
38,
48,
48,
48,
48,
48,
48,
48,
48,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.372415 | 0 | 0.018886 | 8 | 8 | [
"Cd",
"Ga",
"Sr"
] |
mp-27507 | mp-27507 | ScCl | # generated using pymatgen
data_ScCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11512965
_cell_length_b 10.11512965
_cell_length_c 10.11512931
_cell_angle_alpha 19.89581164
_cell_angle_beta 19.89581164
_cell_angle_gamma 19.89581164
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49483197
_cell_length_b 3.49483197
_cell_length_c 29.73551847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.041419099349249,
2.381170264108958,
7.302870213916998
],
[
1.0690678821459654,
0.6298858368066335,
4.0197417719913044
],
[
3.0536641755658542,
1.7991933409239926,
2.819515231427843
],
[
2.056822805929361,
1.2118627599915992,
8.50309675448046
]
] | [
[
3.4422880009567267,
0,
0.6037413379541514
],
[
1.668198980538488,
3.011056100915592,
0.6037413379541514
],
[
0,
0,
10.11512931
]
] | [
21,
21,
17,
17
] | [
1,
1,
1
] | -1.731978 | 0 | 0.021389 | 166 | 166 | [
"Sc",
"Cl"
] |
mp-1206953 | mp-1206953 | ErBiPd | # generated using pymatgen
data_ErBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73363159
_cell_length_b 4.73363159
_cell_length_c 4.73363159
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69436599
_cell_length_b 6.69436599
_cell_length_c 6.69436599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.732963472731017,
1.932497004303239,
4.733631590000002
],
[
0,
0,
0
],
[
4.099445209096524,
2.8987455064548575,
7.100447385000001
]
] | [
[
4.099445209096524,
0,
2.3668157950000004
],
[
1.3664817363655082,
3.8649940086064754,
2.3668157950000004
],
[
0,
0,
4.73363159
]
] | [
68,
83,
46
] | [
1,
1,
1
] | -0.924149 | 0 | 0 | 216 | 216 | [
"Bi",
"Er",
"Pd"
] |
mp-16775 | mp-16775 | CdCu2 | # generated using pymatgen
data_CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06721172
_cell_length_b 5.06721172
_cell_length_c 8.01649500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999640
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06721172
_cell_length_b 5.06721172
_cell_length_c 8.01649500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5336059978635803,
1.4627779987595546,
4.502127723960002
],
[
9.226985103480538e-16,
2.925555997519109,
3.514367276040001
],
[
9.226985103480538e-16,
2.925555997519109,
0.4938802239600016
],
[
2.5336059978635803,
1.4627779987595546,
7.522614776040002
... | [
[
5.067211995727161,
0,
1.4354243332210338e-15
],
[
-2.53360599786358,
4.388333996278663,
3.102772306749978e-16
],
[
0,
0,
8.016495
]
] | [
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | 0.017379 | 0 | 0.017379 | 194 | 194 | [
"Cd",
"Cu"
] |
mp-569188 | mp-569188 | La(AsRu)2 | # generated using pymatgen
data_La(AsRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10483950
_cell_length_b 6.10483950
_cell_length_c 6.10483950
_cell_angle_alpha 139.46586744
_cell_angle_beta 139.46586744
_cell_angle_gamma 58.66520783
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(AsRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22939000
_cell_length_b 4.22939000
_cell_length_c 10.64428400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2555707836585284,
1.4402205201219254,
3.4002542048032844
],
[
2.1709902773516387,
2.4902656123586375,
-0.22550643871113485
],
[
2.8404106884066165,
0.9826215331201408,
1.587373883165569
],
[
0.5861503726035511,
2.94786459936042... | [
[
3.9675408463081494,
0,
-1.4650458667149362
],
[
-0.5409797852979814,
3.9304861324805636,
-1.465045867192913
],
[
0,
0,
6.1048395
]
] | [
57,
33,
33,
44,
44
] | [
1,
1,
1
] | -0.779934 | 0 | 0 | 139 | 139 | [
"As",
"La",
"Ru"
] |
mp-1078547 | mp-1078547 | YSnPt2 | # generated using pymatgen
data_YSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55766194
_cell_length_b 4.55766194
_cell_length_c 9.17161800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999907
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55766194
_cell_length_b 4.55766194
_cell_length_c 9.17161800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2788310020334013,
1.315683667802325,
6.878713500000002
],
[
-6.369604836045087e-17,
2.63136733560465,
2.2929044999999997
],
[
0,
0,
4.585809
],
[
0,
0,
0
],
[
2.2788310020334013,
1.315683667802325,
0.8320583565780014
],
[
-6.369... | [
[
4.557662004066803,
0,
1.291080568318636e-15
],
[
-2.278831002033402,
3.947051003406975,
2.790763053208358e-16
],
[
0,
0,
9.171618
]
] | [
39,
39,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.998836 | 0 | 0 | 194 | 194 | [
"Pt",
"Sn",
"Y"
] |
mp-1296922 | mp-1296922 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81685694
_cell_length_b 2.84680447
_cell_length_c 19.27261296
_cell_angle_alpha 95.70028597
_cell_angle_beta 91.00479277
_cell_angle_gamma 61.44431739
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81685694
_cell_length_b 2.84680447
_cell_length_c 19.19997222
_cell_angle_alpha 87.21600384
_cell_angle_beta 86.94622756
_cell_angle_gamma 61.44431739
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.083805552920159,
1.2495982366091427,
9.745590408247875
],
[
3.1258649907340277,
1.8743361139441919,
14.622597147878114
],
[
0.0009940689265185013,
0.001734744197903579,
19.18866624769926
],
[
1.041046838953273,
0.6232905907491896,
4.8749561281639044
... | [
[
2.812856939357921,
0,
0.1500628506065179
],
[
1.3553669231569003,
2.499631409083466,
0.13827151820811892
],
[
0,
0,
19.199972219569883
]
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.068338 | 0 | 0.012461 | 2 | 2 | [
"Co",
"O"
] |
mp-20314 | mp-20314 | NpSnIr | # generated using pymatgen
data_NpSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40061300
_cell_length_b 7.40061200
_cell_length_c 4.04202100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40061250
_cell_length_b 7.40061250
_cell_length_c 4.04202100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0210104999999996,
8.84836215585084e-17,
4.336618020372
],
[
2.0210105000000005,
2.6534969824861667,
1.5319971958972542
],
[
2.0210105000000014,
3.755621880382848,
5.2323032814935395
],
[
3.270617662214731e-32,
3.931214437811431e-17,
1.881627802836
],... | [
[
4.042021,
0,
2.475024039868192e-16
],
[
2.4537751866082593e-15,
6.409118862869015,
-3.700305502237206
],
[
0,
0,
7.400612
]
] | [
93,
93,
93,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.410897 | 0 | 0 | 189 | 189 | [
"Ir",
"Np",
"Sn"
] |
mp-570183 | mp-570183 | Pr(AsPd)2 | # generated using pymatgen
data_Pr(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07709055
_cell_length_b 6.07709055
_cell_length_c 6.07709055
_cell_angle_alpha 138.21160827
_cell_angle_beta 138.21160827
_cell_angle_gamma 60.57906487
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33470800
_cell_length_b 4.33470800
_cell_length_c 10.49498601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.3118461427326276,
1.5192412436354126,
3.436429974081501
],
[
2.1476546041868882,
2.487186069677085,
-0.45122909003596595
],
[
0.5697954414346408,
3.0048204849843736,
1.4926004421780874
],
[
2.889705305484875,
1.0016068283281243... | [
[
4.0496602375099915,
0,
-1.5459448332878736
],
[
-0.5901594905904761,
4.006427313312498,
-1.5459448326665919
],
[
0,
0,
6.07709055
]
] | [
59,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.860249 | 0 | 0.015877 | 139 | 139 | [
"As",
"Pd",
"Pr"
] |
mp-862556 | mp-862556 | ScSiPd2 | # generated using pymatgen
data_ScSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46823321
_cell_length_b 4.46823321
_cell_length_c 4.46823321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31903601
_cell_length_b 6.31903601
_cell_length_c 6.31903601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5797356465955263,
1.824148569376359,
4.468233209999999
],
[
0,
0,
0
],
[
3.869603469893289,
2.7362228540645392,
6.702349815
],
[
1.2898678232977627,
0.9120742846881797,
2.2341166049999996
]
] | [
[
3.869603469893289,
0,
2.2341166049999996
],
[
1.2898678232977623,
3.648297138752719,
2.2341166049999996
],
[
0,
0,
4.46823321
]
] | [
21,
14,
46,
46
] | [
1,
1,
1
] | -0.801775 | 0 | 0.075239 | 225 | 225 | [
"Sc",
"Si",
"Pd"
] |
mp-1072011 | mp-1072011 | HoCuPb | # generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58734362
_cell_length_b 4.58734362
_cell_length_c 7.46865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999451
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58734362
_cell_length_b 4.58734362
_cell_length_c 7.46865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.734326
],
[
0,
0,
0
],
[
2.2936720003319135,
1.3242520003067604,
5.601489000000001
],
[
-3.918104359721334e-16,
2.648504000613521,
1.8671629999999997
],
[
2.2936720003319135,
1.3242520003067604,
1.8671630000000001
],
[
-3.... | [
[
4.587344000663828,
0,
1.2994887936326508e-15
],
[
-2.2936720003319144,
3.972756000920281,
2.8089378404110163e-16
],
[
0,
0,
7.468652
]
] | [
67,
67,
29,
29,
82,
82
] | [
1,
1,
1
] | -0.321089 | 0 | 0.059391 | 194 | 194 | [
"Cu",
"Ho",
"Pb"
] |
mp-1209078 | mp-1209078 | RbWCl6 | # generated using pymatgen
data_RbWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89327254
_cell_length_b 6.89327254
_cell_length_c 12.38665788
_cell_angle_alpha 79.37987383
_cell_angle_beta 79.37987383
_cell_angle_gamma 55.55006933
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19811600
_cell_length_b 6.42454600
_cell_length_c 12.38665788
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.02248715
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7637371793543037,
0,
9.289993410000001
],
[
5.660808820362242,
6.622792099290573e-16,
3.09666447
],
[
1.6061364999291363,
2.982640403051729,
5.558125549456217
],
[
-1.6061364999291363,
2.982640403051729,
11.751454489456217
],
[
0.75746682245858... | [
[
6.424545999716545,
0,
3.9338998472639e-16
],
[
-3.2122729998582726,
5.965280806103458,
-1.2704067810875654
],
[
0,
0,
12.38665788
]
] | [
37,
37,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.61442 | 0 | 0 | 15 | 15 | [
"Cl",
"Rb",
"W"
] |
mp-1095337 | mp-1095337 | SmVO4 | # generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83494257
_cell_length_b 6.83494257
_cell_length_c 6.83494257
_cell_angle_alpha 135.63094609
_cell_angle_beta 135.63094609
_cell_angle_gamma 64.55141728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16162200
_cell_length_b 5.16162200
_cell_length_c 11.55772800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.598817358276024,
3.534735594394185,
1.468490633062578
],
[
1.9923850673541197,
2.35649039626279,
-1.9489806518990895
],
[
3.385952776432217,
1.178245198131395,
1.4684906331392429
],
[
0,
0,
0
],
[
0.23992774586262988,
0.8826611817665682,
... | [
[
4.779520485510313,
0,
-1.9489806518224246
],
[
-0.7947503508020722,
4.71298079252558,
-1.9489806519757544
],
[
0,
0,
6.83494257
]
] | [
62,
62,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.151954 | 2.9424 | 0.037598 | 88 | 88 | [
"O",
"Sm",
"V"
] |
mp-1187439 | mp-1187439 | ThCdPd2 | # generated using pymatgen
data_ThCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93882125
_cell_length_b 4.93882125
_cell_length_c 4.93882125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98454799
_cell_length_b 6.98454799
_cell_length_c 6.98454799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.8514297781669433,
2.0162653322190986,
4.938821249999999
],
[
4.277144667250415,
3.0243979983286486,
7.4082318749999985
],
[
1.4257148890834712,
1.0081326661095482,
2.469410624999999
]
] | [
[
4.277144667250416,
0,
2.469410624999999
],
[
1.425714889083471,
4.032530664438198,
2.469410624999999
],
[
0,
0,
4.938821249999999
]
] | [
90,
48,
46,
46
] | [
1,
1,
1
] | -0.659083 | 0 | 0.02333 | 225 | 225 | [
"Cd",
"Pd",
"Th"
] |
mp-1019269 | mp-1019269 | Sr2H3I | # generated using pymatgen
data_Sr2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24824827
_cell_length_b 4.24824827
_cell_length_c 7.71592500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24824827
_cell_length_b 4.24824827
_cell_length_c 7.71592500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.272910997074931e-16,
2.4527273340474283,
2.4792964528500008
],
[
2.1241240004753346,
1.2263636670237141,
5.236628547150001
],
[
0,
0,
3.8579625
],
[
-5.272910997074931e-16,
2.4527273340474283,
4.949534409750001
],
[
2.1241240004753346,
1.2... | [
[
4.248248000950669,
0,
1.2034307148120643e-15
],
[
-2.1241240004753346,
3.679091001071142,
2.6013018229193904e-16
],
[
0,
0,
7.715925
]
] | [
38,
38,
1,
1,
1,
53
] | [
1,
1,
1
] | -0.998516 | 2.1454 | 0.008072 | 164 | 164 | [
"H",
"I",
"Sr"
] |
mp-4122 | mp-4122 | GaPO4 | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00913598
_cell_length_b 5.00913598
_cell_length_c 11.24743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00913598
_cell_length_b 5.00913598
_cell_length_c 11.24743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.19667370690428337,
4.338039002915151,
9.604943621713544e-16
],
[
3.855188856055429,
1.9986950760861186,
3.7491433333333353
],
[
1.3506208543199052,
2.3393439268290326,
7.498286666666668
],
[
2.315793702308715,
7.881842797364874e-17,
5.623715000000001
... | [
[
5.009136003471049,
0,
1.4189727435637087e-15
],
[
-2.504568001735524,
4.338039002915152,
3.06721117220042e-16
],
[
0,
0,
11.24743
]
] | [
31,
31,
31,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.581743 | 4.4468 | 0.010527 | 152 | 152 | [
"Ga",
"O",
"P"
] |
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